Try beta.chemspider
N-(5-Cyclohexyl-1,3,4-thiadiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]succinamide
c1cc(cc(c1)NC(=O)CCC(=O)Nc2nnc(s2)C3CCCCC3)C(F)(F)F
InChI=1S/C19H21F3N4O2S/c20-19(21,22)13-7-4-8-14(11-13)23-15(27)9-10-16(28)24-18-26-25-17(29-18)12-5-2-1-3-6-12/h4,7-8,11-12H,1-3,5-6,9-10H2,(H,23,27)(H,24,26,28)
XYDZEXUGRYAWAU-UHFFFAOYSA-N
CSID:1161648, http://www.chemspider.com/Chemical-Structure.1161648.html (accessed 22:56, May 9, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.68 (Adapted Stein & Brown method) Melting Pt (deg C): 273.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-014 (Modified Grain method) Subcooled liquid VP: 1.16E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.221 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43734 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.49E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.697E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -12.649 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.439 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4991 Biowin2 (Non-Linear Model) : 0.0597 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5605 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0306 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3108 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.55E-009 Pa (1.16E-011 mm Hg) Log Koa (Koawin est ): 16.439 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+003 Octanol/air (Koa) model: 6.75E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.0431 E-12 cm3/molecule-sec Half-Life = 0.593 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.114 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.993E+004 Log Koc: 4.601 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.217 (BCF = 164.6) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 5.49E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.202E+011 hours (9.176E+009 days) Half-Life from Model Lake : 2.403E+012 hours (1.001E+011 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00137 14.2 1000 Water 4.32 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.05 3.89e+004 0 Persistence Time: 7.86e+003 hr
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